{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,31]],"date-time":"2025-10-31T07:16:35Z","timestamp":1761894995770,"version":"3.41.2"},"reference-count":29,"publisher":"AIP Publishing","issue":"21","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2009,12,7]]},"abstract":"<jats:p>Upon ionization, rare-gas (like Ar and Xe) clusters shift their absorption spectrum from the ultraviolet to the visible. This happens as bonding becomes much stronger due to the removal of an electron from a strongly antibonding orbital. In this article, we study the absorption spectrum of small cationic xenon clusters (Xen+, with n=3,\u2026,35) by means of time-dependent density functional theory. These calculations include relativistic effects through the use of relativistic j-dependent pseudopotentials in a two-spinor formulation of the Kohn\u2013Sham equations. The peak positions in our calculated spectra are in fairly good agreement with experiment and confirm that absorption is mainly due to a charged linear core composed of 3, 4, or 5 Xe atoms where the positive charge is localized. However, we find large deviations concerning the oscillator strengths, which can be partially explained by the unsatisfactory treatment of exchange in common density functionals. Furthermore, we find that adequate ground-state geometries are necessary for the correct prediction of the qualitative features of the spectra.<\/jats:p>","DOI":"10.1063\/1.3265767","type":"journal-article","created":{"date-parts":[[2009,12,1]],"date-time":"2009-12-01T23:10:18Z","timestamp":1259709018000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":4,"title":["Photoabsorption spectra of small cationic xenon clusters from time-dependent density functional theory"],"prefix":"10.1063","volume":"131","author":[{"given":"Micael J. T.","family":"Oliveira","sequence":"first","affiliation":[{"name":"University of Coimbra 1 Center for Computational Physics, , Rua Larga, 3004-516 Coimbra, Portugal"},{"name":"Universit\u00e9 Lyon I 2 Laboratoire de Physique de la Mati\u00e8re Condens\u00e9 et Nanostructures, , CNRS, UMR 5586, Domaine Scientifique de la Doua, F-69622 Villeurbanne Cedex, France"},{"name":"European Theoretical Spectroscopy Facility (ETSF) 3"}]},{"given":"Fernando","family":"Nogueira","sequence":"additional","affiliation":[{"name":"University of Coimbra 1 Center for Computational Physics, , Rua Larga, 3004-516 Coimbra, Portugal"}]},{"given":"Miguel A. L.","family":"Marques","sequence":"additional","affiliation":[{"name":"Universit\u00e9 Lyon I 2 Laboratoire de Physique de la Mati\u00e8re Condens\u00e9 et Nanostructures, , CNRS, UMR 5586, Domaine Scientifique de la Doua, F-69622 Villeurbanne Cedex, France"},{"name":"European Theoretical Spectroscopy Facility (ETSF) 3"}]},{"given":"Angel","family":"Rubio","sequence":"additional","affiliation":[{"name":"Universidad del Pa\u00eds Vasco 4 Dpto. F\u00edsica de Materiales, Nano-Bio Spectroscopy group and ETSF Scientific Development Centre, , Centro de F\u00edsica de Materiales CSIC-UPV\/EHU-MPC and DIPC, Av. Tolosa 72, E-20018 San Sebasti\u00e1n, Spain"},{"name":"Fritz-Haber-Institut der Max-Planck-Gesellschaft 5 , Faradayweg 4-6 D-14 195 Berlin-Dahlem, Germany"},{"name":"European Theoretical Spectroscopy Facility (ETSF) 3"}]}],"member":"317","published-online":{"date-parts":[[2009,12,1]]},"reference":[{"key":"2023080302125098100_c1","doi-asserted-by":"publisher","first-page":"3290","DOI":"10.1103\/PhysRevLett.67.3290","volume":"67","year":"1991","journal-title":"Phys. Rev. Lett."},{"key":"2023080302125098100_c2","doi-asserted-by":"publisher","first-page":"1010","DOI":"10.1063\/1.454267","volume":"88","year":"1988","journal-title":"J. Chem. Phys."},{"key":"2023080302125098100_c3","doi-asserted-by":"publisher","first-page":"237","DOI":"10.1016\/S0301-0104(02)00934-5","volume":"286","year":"2003","journal-title":"Chem. Phys."},{"key":"2023080302125098100_c4","doi-asserted-by":"publisher","first-page":"2513","DOI":"10.1063\/1.479529","volume":"111","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2023080302125098100_c5","doi-asserted-by":"publisher","first-page":"8391","DOI":"10.1063\/1.1512277","volume":"117","year":"2002","journal-title":"J. Chem. Phys."},{"key":"2023080302125098100_c6","doi-asserted-by":"publisher","first-page":"21","DOI":"10.1016\/S0301-0104(02)00371-3","volume":"278","year":"2002","journal-title":"Chem. Phys."},{"key":"2023080302125098100_c7","doi-asserted-by":"publisher","first-page":"287","DOI":"10.1016\/j.chemphys.2004.11.007","volume":"311","year":"2005","journal-title":"Chem. Phys."},{"key":"2023080302125098100_c8","doi-asserted-by":"publisher","first-page":"3540","DOI":"10.1021\/ja00905a002","volume":"85","year":"1963","journal-title":"J. Am. Chem. Soc."},{"key":"2023080302125098100_c9","doi-asserted-by":"publisher","first-page":"136404","DOI":"10.1103\/PhysRevLett.96.136404","volume":"96","year":"2006","journal-title":"Phys. Rev. Lett."},{"key":"2023080302125098100_c10","doi-asserted-by":"crossref","first-page":"480","DOI":"10.1016\/j.optcom.2007.09.056","volume":"281","year":"2008","journal-title":"Opt. Commun."},{"key":"2023080302125098100_c11","doi-asserted-by":"publisher","first-page":"077402","DOI":"10.1103\/PhysRevLett.93.077402","volume":"93","year":"2004","journal-title":"Phys. Rev. Lett."},{"key":"2023080302125098100_c12","doi-asserted-by":"publisher","first-page":"4412","DOI":"10.1002\/anie.200300624","volume":"43","year":"2004","journal-title":"Angew. Chem. Int. Ed."},{"key":"2023080302125098100_c13","doi-asserted-by":"publisher","first-page":"665","DOI":"10.1063\/1.102730","volume":"56","year":"1990","journal-title":"Appl. Phys. Lett."},{"key":"2023080302125098100_c14","doi-asserted-by":"publisher","first-page":"997","DOI":"10.1103\/PhysRevLett.52.997","volume":"52","year":"1984","journal-title":"Phys. Rev. Lett."},{"key":"2023080302125098100_c15","doi-asserted-by":"publisher","first-page":"427","DOI":"10.1146\/annurev.physchem.55.091602.094449","volume":"55","year":"2004","journal-title":"Annu. Rev. Phys. Chem."},{"key":"2023080302125098100_c16","doi-asserted-by":"crossref","DOI":"10.1007\/b11767107","volume-title":"Time-Dependent Density Functional Theory","author":"Marques","year":"2006"},{"key":"2023080302125098100_c17","doi-asserted-by":"publisher","first-page":"60","DOI":"10.1016\/S0010-4655(02)00686-0","volume":"151","year":"2003","journal-title":"Comput. Phys. Commun."},{"key":"2023080302125098100_c18","doi-asserted-by":"publisher","first-page":"2465","DOI":"10.1002\/pssb.200642067","volume":"243","year":"2006","journal-title":"Phys. Status Solidi B"},{"key":"2023080302125098100_c19","doi-asserted-by":"publisher","first-page":"073106","DOI":"10.1103\/PhysRevB.64.073106","volume":"64","year":"2001","journal-title":"Phys. Rev. B"},{"key":"2023080302125098100_c20","doi-asserted-by":"publisher","first-page":"125121","DOI":"10.1103\/PhysRevB.63.125121","volume":"63","year":"2001","journal-title":"Phys. Rev. B"},{"key":"2023080302125098100_c21","doi-asserted-by":"publisher","first-page":"1993","DOI":"10.1103\/PhysRevB.43.1993","volume":"43","year":"1991","journal-title":"Phys. Rev. B"},{"key":"2023080302125098100_c22","doi-asserted-by":"publisher","first-page":"524","DOI":"10.1016\/j.cpc.2007.11.003","volume":"178","year":"2008","journal-title":"Comput. Phys. Commun."},{"key":"2023080302125098100_c23","doi-asserted-by":"publisher","first-page":"1425","DOI":"10.1103\/PhysRevLett.48.1425","volume":"48","year":"1982","journal-title":"Phys. Rev. Lett."},{"key":"2023080302125098100_c24","doi-asserted-by":"publisher","first-page":"3425","DOI":"10.1063\/1.1774980","volume":"121","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2023080302125098100_c25","doi-asserted-by":"publisher","first-page":"13244","DOI":"10.1103\/PhysRevB.45.13244","volume":"45","year":"1992","journal-title":"Phys. Rev. B"},{"key":"2023080302125098100_c26","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"2023080302125098100_c27","doi-asserted-by":"publisher","first-page":"2421","DOI":"10.1103\/PhysRevA.49.2421","volume":"49","year":"1994","journal-title":"Phys. Rev. A"},{"key":"2023080302125098100_c28","doi-asserted-by":"publisher","first-page":"11623","DOI":"10.1021\/j100096a001","volume":"98","year":"1994","journal-title":"J. Phys. Chem."},{"key":"2023080302125098100_c29","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/S0301-0104(01)00505-5","volume":"274","year":"2001","journal-title":"Chem. Phys."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.3265767\/13298504\/214302_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.3265767\/13298504\/214302_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,3]],"date-time":"2023-08-03T02:13:07Z","timestamp":1691028787000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/131\/21\/214302\/955029\/Photoabsorption-spectra-of-small-cationic-xenon"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,12,1]]},"references-count":29,"journal-issue":{"issue":"21","published-print":{"date-parts":[[2009,12,7]]}},"URL":"https:\/\/doi.org\/10.1063\/1.3265767","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"type":"print","value":"0021-9606"},{"type":"electronic","value":"1089-7690"}],"subject":[],"published-other":{"date-parts":[[2009,12,7]]},"published":{"date-parts":[[2009,12,1]]},"article-number":"214302"}}